Materials Data on Sc4Ge6Ir7 by Materials Project

Abstract

Sc4Ir7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sc is bonded to six equivalent Ir and six equivalent Ge atoms to form ScGe6Ir6 cuboctahedra that share corners with twelve equivalent ScGe6Ir6 cuboctahedra, faces with six equivalent ScGe6Ir6 cuboctahedra, and faces with two equivalent IrGe6 octahedra. All Sc–Ir bond lengths are 2.90 Å. All Sc–Ge bond lengths are 2.95 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Ge atoms to form IrGe6 octahedra that share faces with eight equivalent ScGe6Ir6 cuboctahedra. All Ir–Ge bond lengths are 2.56 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Sc and four equivalent Ge atoms. All Ir–Ge bond lengths are 2.57 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Sc and five Ir atoms.